(4s)-4-acetamido-5-[[(2s)-1-[[(2s)-1-[[(2s)-5-amino-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]hex-5-enoic acid (CED0306309)

Record Information

Version

1.0

Creation Date

2026-09-01 01:13:08 UTC

Update Date

2026-09-01 01:13:08 UTC

Accession Number

CHEM351952

Identification

Common Name

Class

Small Molecule

Description

(4s)-4-acetamido-5-[[(2s)-1-[[(2s)-1-[[(2s)-5-amino-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]hex-5-enoic acid is a compound with the formula C42H72N16O15S. With an average molecular weight of 1,073 g/mol, (4s)-4-acetamido-5-[[(2s)-1-[[(2s)-1-[[(2s)-5-amino-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]hex-5-enoic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₂H₇₂N₁₆O₁₅S

Average Molecular Mass

Not Available

Monoisotopic Mass

1072.508 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=C)C(CCC(=O)O)NC(=O)C

InChI Identifier

InChI=1S/C42H72N16O15S/c1-20(23(53-22(3)59)10-13-31(61)62)51-26(11-14-32(63)64)38(71)57-28(15-18-74-4)40(73)56-27(9-12-30(43)60)39(72)55-25(8-6-17-50-42(47)48)37(70)54-24(7-5-16-49-41(45)46)36(69)52-21(2)35(68)58-29(34(44)67)19-33(65)66/h21,23-29,51H,1,5-19H2,2-4H3,(H2,43,60)(H2,44,67)(H,52,69)(H,53,59)(H,54,70)(H,55,72)(H,56,73)(H,57,71)(H,58,68)(H,61,62)(H,63,64)(H,65,66)(H4,45,46,49)(H4,47,48,50)/t21-,23-,24-,25-,26-,27-,28-,29-/m0/s1

InChI Key

QGGBBQJHVCVVKM-XOBYPWAZSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	SPRY domain-containing SOCS box protein 2	Q99619	Humans	Predicted (SEA)	2.33548
Click to view 3D structure	Frizzled-1	Q08463	Rattus norvegicus	Predicted (SEA)	37.8347
Click to view 3D structure	Frizzled-2	Q08464	Rattus norvegicus	Predicted (SEA)	37.8347
Click to view 3D structure	Dihydroxyacetone phosphate acyltransferase	O15228	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Melanocortin receptor 5	P41149	Mus musculus	Predicted (SEA)	116.073
Click to view 3D structure	Melanocortin receptor 4	P56450	Mus musculus	Predicted (SEA)	118.097
Click to view 3D structure	AP-1 complex subunit beta-1	Q10567	Humans	Predicted (SEA)	66.7168
Click to view 3D structure	Hyaluronan mediated motility receptor	O75330	Humans	Predicted (SEA)	41.805
Click to view 3D structure	Tissue factor pathway inhibitor	P10646	Humans	Predicted (SEA)	81.7417
Click to view 3D structure	Melanocortin receptor 4	P32245	Humans	Predicted (SEA)	148.536
Click to view 3D structure	Melanocyte-stimulating hormone receptor	Q01727	Mus musculus	Predicted (SEA)	130.709
Click to view 3D structure	Frizzled-2	Q14332	Humans	Predicted (SEA)	15.492
Click to view 3D structure	Neuromedin-K receptor	P16177	Rattus norvegicus	Predicted (SEA)	80.2626
Click to view 3D structure	Melanocortin receptor 3	P41968	Humans	Predicted (SEA)	132.422
Click to view 3D structure	Substance-P receptor	P14600	Rattus norvegicus	Predicted (SEA)	115.295
Click to view 3D structure	Frizzled-1	Q9UP38	Humans	Predicted (SEA)	30.7504
Click to view 3D structure	Neuropeptide Y receptor type 2	Q9ERC0	Rattus norvegicus	Predicted (SEA)	61.1895
Click to view 3D structure	Atrial natriuretic peptide receptor 2	P46197	Bos taurus	Predicted (SEA)	59.4768
Click to view 3D structure	Gastrin/cholecystokinin type B receptor	P79266	Bos taurus	Predicted (SEA)	61.1116
Click to view 3D structure	Substance-P receptor	P30547	Cavia porcellus	Predicted (SEA)	78.8613
Click to view 3D structure	Frizzled-7	O75084	Humans	Predicted (SEA)	69.5194
Click to view 3D structure	Substance-K receptor	P16610	Rattus norvegicus	Predicted (SEA)	115.061
Click to view 3D structure	Neuropeptide Y receptor type 2	P49146	Humans	Predicted (SEA)	126.427
Click to view 3D structure	Thrombospondin-1	P07996	Humans	Predicted (SEA)	18.5281
Click to view 3D structure	Neuromedin-K receptor	P30098	Cavia porcellus	Predicted (SEA)	69.7529

Concentrations

Not Available

External Links

Identifiers

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available